2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

C14H20N2O5 — CID 106813854

IUPAC2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20)
InChIKeyQETPLPOVABDNPJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.23
Rot. Bonds6

About 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813854) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106813854
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1
InChIInChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20)
InChIKeyQETPLPOVABDNPJ-UHFFFAOYSA-N
XLogP0.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid with MolForge

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Related Compounds

2-[(3-aminopyrrolidin-1-yl)methyl]-5-hydroxypyran-4-one
CID 62068490
5-hydroxy-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyran-4-one
CID 78995679
2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813867
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813917
methyl 1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 60597208
2-[[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813786
2-[[1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813890
2-[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 75372461
2-[[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106814013
5-hydroxy-N-[2-[1-(2-methylpropyl)piperidin-3-yl]ethyl]-4-oxopyran-2-carboxamide
CID 56706311
3-amino-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324929

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (CID 106813854) is 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(Cc2cc(=O)c(O)co2)C1.
What is the InChIKey of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is QETPLPOVABDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-12-4-11(21-9-13(12)18)8-16-3-1-2-10(7-16)5-15-6-14(19)20/h4,9-10,15,18H,1-3,5-8H2,(H,19,20).
What are the key properties of 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 296.32 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).